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The development of hybrid quantum-classical algorithms has revolutionized quantum chemistry simulations, and in this talk, I will introduce State-Averaged Orbital-Optimized VQE (SA-OO-VQE)—an advanced variant of the Variational Quantum Eigensolver (VQE). This method simultaneously optimizes the molecular orbitals and wavefunction parameters, improving the accuracy of quantum simulations, especially for systems with near-degenerate or multi-reference states. SA-OO-VQE has shown promising results in capturing both ground and excited states across different molecular systems. A discussion of both theoretical and experimental aspects of this method will be provided, along with insights into how SA-OO-VQE can pave the way for future applications in quantum chemistry. I will also demonstrate practical examples of performing calculations using the SA-OO-VQE package available on PyPI, showcasing its application in quantum chemistry.

Benefits for the attendees, what they will learn:

Attendees will gain a deeper understanding of the State-Averaged Orbital-Optimized VQE (SA-OO-VQE) method and its advantages in solving complex quantum chemistry problems, particularly for multi-reference systems. They will also learn how to implement calculations using the SA-OO-VQE package from PyPI, gaining hands-on experience with this powerful tool. Additionally, the talk will provide insights into how this method can contribute to the development of future quantum computing applications in molecular and material science.